CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12635 (10411)

Formula C₂₈H₂₇NO₃

MW 425.53

InChIKey HSXLMAFNWCSZGP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 6.2298

PSA 59.3

MR 129.325

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.34147

PM7_Total_Energy_ev -4875.47895

PM7_Electronic_Energy_ev -42493.17114

PM7_Dipole_Debye 5.80522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 460.99

PM7_COSMO_Volue_cubic_ang 531.6

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.7890265756698955

OPENEYE_Name 2-[1-[(4-~{tert}-butylphenyl)methyl]-5-(m-tolyl)indol-3-yl]-2-oxo-acetic acid

SMILES c1cc(cc(c1)C)c2ccc3c(c2)c(cn3Cc4ccc(cc4)C(C)(C)C)C(=O)C(=O)O

Canonical_SMILES Cc1cccc(c1)c1ccc2c(c1)c(cn2Cc1ccc(cc1)C(C)(C)C)C(=O)C(=O)O

InChI 1/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)

AuxInfo 1/1/N:23,24,25,26,1,4,2,5,6,3,7,8,9,11,10,27,12,19,17,15,14,18,13,16,20,21,22,28,29,30,31,32/E:(2,3,4)(8,9)(11,12)(31,32)/F:23,24,25,26,1,4,2,5,6,3,7,8,9,11,10,27,12,19,17,15,14,18,13,16,20,21,22,28,29,30,32,31/E:(2,3,4)(8,9)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;;s10;s3d10;s2d11s14;d12s13;s5d6;s7d8;d4s11;s9d13;s16;s21;s19;;;;s17;s18s24s25s26;s12s20s27;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0058,0;-2.6004,-1.5062,0;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;.868,-.4978,0;-1.7373,-.0012,0;3.2858,.5023,0;1.736,-.0012,0;;-.8653,-.5013,0;2.6938,-.3125,0;3.3118,3.219,0;3.933,5.131,0;-2.6093,-.5011,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;-3.4767,-.0036,0;3.291,6.3911,0;5.1931,5.7731,0;4.551,7.0332,0;3.0028,2.268,0;4.242,6.0821,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.6501,-.7284,0;4.2899,-2.4226,0;-1.7263,-2.5063,0;-.4316,-1.75,0;-.4337,1.2545,0;-3.032,-1.7588,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;.8677,-.9978,0;-1.7373,.4988,0;3.7858,.5023,0;-3.7255,-.4374,0;-3.228,.4301,0;-3.9105,.2451,0;3.1365,5.9156,0;3.4455,6.8666,0;2.8155,6.5456,0;5.3476,6.2486,0;5.0386,5.2976,0;5.6686,5.6186,0;4.0755,7.1877,0;5.0266,6.8786,0;4.7056,7.5087,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7789,-2.5266,0;

Duplicates DB12635

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12635.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12635.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12635.sdf

Formula	C₂₈H₂₇NO₃
MW	425.53
InChIKey	HSXLMAFNWCSZGP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	6.2298
PSA	59.3
MR	129.325
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.34147
PM7_Total_Energy_ev	-4875.47895
PM7_Electronic_Energy_ev	-42493.17114
PM7_Dipole_Debye	5.80522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	460.99
PM7_COSMO_Volue_cubic_ang	531.6
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.7890265756698955
OPENEYE_Name	2-[1-[(4-~{tert}-butylphenyl)methyl]-5-(m-tolyl)indol-3-yl]-2-oxo-acetic acid
SMILES	c1cc(cc(c1)C)c2ccc3c(c2)c(cn3Cc4ccc(cc4)C(C)(C)C)C(=O)C(=O)O
Canonical_SMILES	Cc1cccc(c1)c1ccc2c(c1)c(cn2Cc1ccc(cc1)C(C)(C)C)C(=O)C(=O)O
InChI	1/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
AuxInfo	1/1/N:23,24,25,26,1,4,2,5,6,3,7,8,9,11,10,27,12,19,17,15,14,18,13,16,20,21,22,28,29,30,31,32/E:(2,3,4)(8,9)(11,12)(31,32)/F:23,24,25,26,1,4,2,5,6,3,7,8,9,11,10,27,12,19,17,15,14,18,13,16,20,21,22,28,29,30,32,31/E:(2,3,4)(8,9)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;;s10;s3d10;s2d11s14;d12s13;s5d6;s7d8;d4s11;s9d13;s16;s21;s19;;;;s17;s18s24s25s26;s12s20s27;d21;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0058,0;-2.6004,-1.5062,0;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;.868,-.4978,0;-1.7373,-.0012,0;3.2858,.5023,0;1.736,-.0012,0;;-.8653,-.5013,0;2.6938,-.3125,0;3.3118,3.219,0;3.933,5.131,0;-2.6093,-.5011,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;-3.4767,-.0036,0;3.291,6.3911,0;5.1931,5.7731,0;4.551,7.0332,0;3.0028,2.268,0;4.242,6.0821,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.6501,-.7284,0;4.2899,-2.4226,0;-1.7263,-2.5063,0;-.4316,-1.75,0;-.4337,1.2545,0;-3.032,-1.7588,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;.8677,-.9978,0;-1.7373,.4988,0;3.7858,.5023,0;-3.7255,-.4374,0;-3.228,.4301,0;-3.9105,.2451,0;3.1365,5.9156,0;3.4455,6.8666,0;2.8155,6.5456,0;5.3476,6.2486,0;5.0386,5.2976,0;5.6686,5.6186,0;4.0755,7.1877,0;5.0266,6.8786,0;4.7056,7.5087,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7789,-2.5266,0;
Duplicates	DB12635
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12635.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12635.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12635.sdf